HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 7.933 | 9.615 | 18.197 | 90.00 | 107.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.944 | 9.560 | 18.236 | 90.00 | 112.69 | 90.00 | -891.870 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 7.757 | 9.457 | 17.812 | 90.00 | 106.75 | 90.00 | -107743.501 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 7.870 | 9.605 | 17.945 | 90.00 | 106.85 | 90.00 | -887.796 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.950 | 9.571 | 18.231 | 90.00 | 112.79 | 90.00 | -891.873 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.639 | 9.496 | 17.689 | 90.00 | 107.36 | 90.00 | -107743.536 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.847 | 9.654 | 17.897 | 90.00 | 107.47 | 90.00 | -887.774 eV | 0.54% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.